Details of the Drug

General Information of Drug (ID: DMVRXH3)

Drug Name
Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone]
Synonyms BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE]; DB04392
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 336.3
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H12O6
IUPAC Name
(3S)-3-[[(3R)-2,4-dioxochromen-3-yl]methyl]chromene-2,4-dione
Canonical SMILES
C1=CC=C2C(=C1)C(=O)[C@H](C(=O)O2)C[C@H]3C(=O)C4=CC=CC=C4OC3=O
InChI
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2/t12-,13+
InChIKey
HIZKPJUTKKJDGA-BETUJISGSA-N
Cross-matching ID
PubChem CID
17753965
DrugBank ID
DB04392
TTD ID
D0H1BY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Quinone reductase 1 (NQO1) TT8XK6L NQO1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Quinone reductase 1 (NQO1) DTT NQO1 2.05E-04 0.89 2.67
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.